CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103388_p0 (3496)

Formula C₂₄H₃₁N₅O₃S

MW 469.6

InChIKey HLROMXIAWNSEJU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.8226

PSA 97.13

MR 139.24

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.41409

PM7_Total_Energy_ev -5359.03773

PM7_Electronic_Energy_ev -51721.82093

PM7_Dipole_Debye 3.39785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 444.14

PM7_COSMO_Volue_cubic_ang 570.71

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -3.8735

PM7_Electronigativity_ev 3.8735

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 1.8990004113403367

OPENEYE_Name ~{N}-[4-[[(2~{R},5~{S})-5-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]acetamide

SMILES c1cc2c(cc1CN3CCN(S3(=O)=O)Cc4ccc(cc4)NC(=O)C)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)Cc1ccc(cc1)NC(=O)C)C

InChI 1/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)

AuxInfo 1/1/N:18,19,20,2,3,1,5,6,4,21,24,16,17,7,8,22,23,15,10,11,12,14,9,13,25,28,29,26,27,30,31,32,33/E:(2,3)(4,5)(7,8)(31,32)/F:m/E:m/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7;d8s9;s4d9;s5d6;;;s16;s15;;;s12;s10;s11;s21;s8s13;s16s22;s17s23;s14s15;s19s20s24;d15;;;s26s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:0,1.0058,0;-4.6234,-4.1344,0;-3.0387,-4.8406,0;.868,1.5138,0;-5.0326,-5.0525,0;-3.4479,-5.7588,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.6286,-4.0331,0;;2.6938,-.3125,0;1.736,1.0058,0;-4.4469,-5.8694,0;-5.8486,-6.8869,0;-3.3167,-1.3417,0;-2.6466,-.5974,0;-6.2556,-7.8003,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-3.2215,-3.1197,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.8144,-2.2063,0;-1.7306,-1.0025,0;-4.854,-6.7828,0;3.6207,-3.1657,0;-6.436,-6.0777,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;-4.9166,-3.7293,0;-2.5415,-4.7878,0;.868,2.0138,0;-5.5301,-5.1031,0;-3.153,-6.1625,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-6.7123,-7.5968,0;-5.7989,-8.0039,0;-6.4592,-8.257,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-1.1159,-.0686,0;-.6147,-.9339,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-4.5603,-7.1874,0;

Duplicates CHEMBL103388_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p0.sdf

Formula	C₂₄H₃₁N₅O₃S
MW	469.6
InChIKey	HLROMXIAWNSEJU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.8226
PSA	97.13
MR	139.24
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.41409
PM7_Total_Energy_ev	-5359.03773
PM7_Electronic_Energy_ev	-51721.82093
PM7_Dipole_Debye	3.39785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	444.14
PM7_COSMO_Volue_cubic_ang	570.71
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-3.8735
PM7_Electronigativity_ev	3.8735
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	1.8990004113403367
OPENEYE_Name	~{N}-[4-[[(2~{R},5~{S})-5-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]acetamide
SMILES	c1cc2c(cc1CN3CCN(S3(=O)=O)Cc4ccc(cc4)NC(=O)C)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)Cc1ccc(cc1)NC(=O)C)C
InChI	1/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)
AuxInfo	1/1/N:18,19,20,2,3,1,5,6,4,21,24,16,17,7,8,22,23,15,10,11,12,14,9,13,25,28,29,26,27,30,31,32,33/E:(2,3)(4,5)(7,8)(31,32)/F:m/E:m/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7;d8s9;s4d9;s5d6;;;s16;s15;;;s12;s10;s11;s21;s8s13;s16s22;s17s23;s14s15;s19s20s24;d15;;;s26s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:0,1.0058,0;-4.6234,-4.1344,0;-3.0387,-4.8406,0;.868,1.5138,0;-5.0326,-5.0525,0;-3.4479,-5.7588,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.6286,-4.0331,0;;2.6938,-.3125,0;1.736,1.0058,0;-4.4469,-5.8694,0;-5.8486,-6.8869,0;-3.3167,-1.3417,0;-2.6466,-.5974,0;-6.2556,-7.8003,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-3.2215,-3.1197,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.8144,-2.2063,0;-1.7306,-1.0025,0;-4.854,-6.7828,0;3.6207,-3.1657,0;-6.436,-6.0777,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;-4.9166,-3.7293,0;-2.5415,-4.7878,0;.868,2.0138,0;-5.5301,-5.1031,0;-3.153,-6.1625,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-6.7123,-7.5968,0;-5.7989,-8.0039,0;-6.4592,-8.257,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-1.1159,-.0686,0;-.6147,-.9339,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-4.5603,-7.1874,0;
Duplicates	CHEMBL103388_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p0.sdf